(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

C60H85N11O16S — CID 146637959

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 146637959) has the molecular formula C60H85N11O16S and a molecular weight of 1248.47 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 146637959
• Molecular Formula: C60H85N11O16S
• Molecular Weight: 1248.47 g/mol
• Exact Mass: 1247.59
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCNC(=O)[C@H](CNC(=O)CCCN3C(=O)C=CC3=O)NC(=O)CCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C60H85N11O16S/c1-12-35(4)53(67-59(86)60(7,8)68(9)10)57(83)69(11)43(34(2)3)31-45(87-37(6)72)56-66-42(33-88-56)55(82)63-39(28-36(5)58(84)85)29-38-19-20-44(73)40(30-38)64-47(75)16-13-25-61-54(81)41(65-48(76)18-15-27-71-51(79)23-24-52(71)80)32-62-46(74)17-14-26-70-49(77)21-22-50(70)78/h19-24,30,33-36,39,41,43,45,53,73H,12-18,25-29,31-32H2,1-11H3,(H,61,81)(H,62,74)(H,63,82)(H,64,75)(H,65,76)(H,67,86)(H,84,85)/t35-,36?,39+,41-,43+,45+,53-/m0/s1
• InChIKey: RWBWTSHWOJEVGJ-IRMSZFBNSA-N
• XLogP: 2.50
• TPSA: 369.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.47
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 146637959) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCNC(=O)[C@H](CNC(=O)CCCN3C(=O)C=CC3=O)NC(=O)CCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is RWBWTSHWOJEVGJ-IRMSZFBNSA-N. The full InChI is InChI=1S/C60H85N11O16S/c1-12-35(4)53(67-59(86)60(7,8)68(9)10)57(83)69(11)43(34(2)3)31-45(87-37(6)72)56-66-42(33-88-56)55(82)63-39(28-36(5)58(84)85)29-38-19-20-44(73)40(30-38)64-47(75)16-13-25-61-54(81)41(65-48(76)18-15-27-71-51(79)23-24-52(71)80)32-62-46(74)17-14-26-70-49(77)21-22-50(70)78/h19-24,30,33-36,39,41,43,45,53,73H,12-18,25-29,31-32H2,1-11H3,(H,61,81)(H,62,74)(H,63,82)(H,64,75)(H,65,76)(H,67,86)(H,84,85)/t35-,36?,39+,41-,43+,45+,53-/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1248.47 g/mol, XLogP of 2.50, 36 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 146637959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).